Computational Quantum Chemistry Ii The Group Theory Calculator

Author : Charles M. Quinn,Patrick Fowler,David Redmond
Publisher : Elsevier
Page : 196 pages
File Size : 50,9 Mb
Release : 2010-07-26
Category : Science
ISBN : 0080455204

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Computational Quantum Chemistry II - The Group Theory Calculator by Charles M. Quinn,Patrick Fowler,David Redmond Pdf

Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to solve a variety of problems that benefit from a group theory analysis. To complement the theory, the book is supplied with a CD-ROM (Windows TM application), on which interactive files, based on EXCEL spreadsheet technology controlled by Visual Basic code, can be used to perform straightforwardly group-theory analyses for direct application to the simplification of physical problems in Chemistry, Physics and even Engineering Science. The Group Theory Calculator Web page is located at http://www.chemistry.nuim.ie/gt_calculator.htm. The primary purpose of this Web page is to identify and resolve any problems encountered while using the MS EXCEL files on the CD-ROM (included with the book). The Web page is maintained by Charles M. Quinn and allows readers to gain updates and news relating to this publication. * A comprehensive description of the authors' revolutionary group theory and structural chemistry methodology * A unique reference/ teaching work together with a CD-ROM filled with powerful interactive files that can be applied to solve group theory problems * Valuable companion for instructors, designers and students * Contains powerful calculators that are simple to use and do not require detailed knowledge for their application

Author : Charles M. Quinn
Publisher : Elsevier
Page : 237 pages
File Size : 54,7 Mb
Release : 2002-02-28
Category : Science
ISBN : 9780080488530

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Computational Quantum Chemistry by Charles M. Quinn Pdf

Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations. This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.

Author : Peter W. Atkins,Ronald S. Friedman
Publisher : Oxford University Press
Page : 552 pages
File Size : 54,8 Mb
Release : 2011
Category : Science
ISBN : 9780199541423

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Molecular Quantum Mechanics by Peter W. Atkins,Ronald S. Friedman Pdf

This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.

Author : D. Michael P. Mingos
Publisher : Springer Nature
Page : 255 pages
File Size : 41,8 Mb
Release : 2022-01-01
Category : Science
ISBN : 9783030848637

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50th Anniversary of Electron Counting Paradigms for Polyhedral Molecules by D. Michael P. Mingos Pdf

The 50 Year Anniversary of the development of electron counting paradigms for polyhedral molecules is celebrated in two volumes of Structure and Bonding. Volume 1 covers the historical development, theoretical models and applications to boranes and metalloboranes.

Author : Ilya Prigogine,Stuart A. Rice
Publisher : John Wiley & Sons
Page : 812 pages
File Size : 42,7 Mb
Release : 2009-09-09
Category : Science
ISBN : 9780470142059

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New Methods in Computational Quantum Mechanics by Ilya Prigogine,Stuart A. Rice Pdf

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi

Author : Joseph J W McDouall
Publisher : Royal Society of Chemistry
Page : 284 pages
File Size : 54,6 Mb
Release : 2015-11-09
Category : Science
ISBN : 9781782625865

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Computational Quantum Chemistry by Joseph J W McDouall Pdf

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

Author : Jin-Quan Chen,Jialun Ping,Fan Wang
Publisher : World Scientific Publishing Company
Page : 600 pages
File Size : 41,8 Mb
Release : 2002-08-15
Category : Science
ISBN : 9789813106000

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Group Representation Theory for Physicists by Jin-Quan Chen,Jialun Ping,Fan Wang Pdf

This book introduces systematically the eigenfunction method, a new approach to the group representation theory which was developed by the authors in the 1970's and 1980's in accordance with the concept and method used in quantum mechanics. It covers the applications of the group theory in various branches of physics and quantum chemistry, especially nuclear and molecular physics. Extensive tables and computational methods are presented. Group Representation Theory for Physicists may serve as a handbook for researchers doing group theory calculations. It is also a good reference book and textbook for undergraduate and graduate students who intend to use group theory in their future research careers.

Author : Michael Tinkham
Publisher : Courier Corporation
Page : 354 pages
File Size : 50,8 Mb
Release : 2003-12-17
Category : Science
ISBN : 9780486432472

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Group Theory and Quantum Mechanics by Michael Tinkham Pdf

Graduate-level text develops group theory relevant to physics and chemistry and illustrates their applications to quantum mechanics, with systematic treatment of quantum theory of atoms, molecules, solids. 1964 edition.

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Page : 664 pages
File Size : 48,6 Mb
Release : 2010-11-09
Category : Science
ISBN : 9789048138623

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Computational Chemistry by Errol G. Lewars Pdf

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Author : Myron W Evans,Ahmed Hasanein
Publisher : World Scientific
Page : 255 pages
File Size : 51,6 Mb
Release : 1996-07-04
Category : Science
ISBN : 9789814499187

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Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry by Myron W Evans,Ahmed Hasanein Pdf

This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one thereafter in a logically consistent way that should be accessible to undergraduates. These include LCAO, Hartree-Fock-SCF method for molecules, Roothaan LCAO-MO-SCF method, and electron correlation energy.Chapter 4 is devoted to the more sophisticated computational methods in quantum chemistry, with an introduction to topics that include: the zero differential overlap approximation; Huckel MO theory of conjugated molecules; Pariser-Parr-Pople MO method; extended Huckel theory; neglect of differential overlap methods; invariance in space requirements; CNDO; INDO; NDDO; MINDO; MNDO; AM1; MNDO-PM3; SAM1; SINDO1; CNDO/S; PCILO,Xα; and ab initio methods.This is followed by an introduction to Moller-Plesset perturbation theory of many electrons, and coupled perturbed Hartree Fock theory, with a description of the coupled cluster method. Finally Chapter 5 applies these methods to problems of contemporary interest.The book is designed to be a junior/senior level text in computational quantum mechanics, suitable for undergraduates and graduates in chemistry, physics, computer science, and associated disciplines.

Author : N. Kaltsoyannis,J.E. McGrady
Publisher : Springer
Page : 244 pages
File Size : 42,8 Mb
Release : 2004-08-19
Category : Science
ISBN : 9783540409663

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Principles and Applications of Density Functional Theory in Inorganic Chemistry II by N. Kaltsoyannis,J.E. McGrady Pdf

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

Author : Taylor & Francis Group
Publisher : Apple Academic Press
Page : 674 pages
File Size : 51,6 Mb
Release : 2021-03-31
Category : Electronic
ISBN : 1774633027

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Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set by Taylor & Francis Group Pdf

The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations--the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of computational chemistry. Contributions range from new methods to novel applications of existing methods to gain an understanding of the concepts.

Author : Vladimir A. Babkin,Gennady Efremovich Zaikov,A. K. Haghi
Publisher : CRC Press
Page : 674 pages
File Size : 47,6 Mb
Release : 2014-02-25
Category : Science
ISBN : 9781482224337

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Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set by Vladimir A. Babkin,Gennady Efremovich Zaikov,A. K. Haghi Pdf

The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations—the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of computational chemistry. Contributions range from new methods to novel applications of existing methods to gain an understanding of the concepts.

Author : Ireneusz Grabowski
Publisher : Springer Nature
Page : 300 pages
File Size : 53,5 Mb
Release : 2024-06-26
Category : Electronic
ISBN : 9783031520785

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Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology by Ireneusz Grabowski Pdf

Author : Eugene Wigner
Publisher : Elsevier
Page : 387 pages
File Size : 46,9 Mb
Release : 2012-12-02
Category : Mathematics
ISBN : 9780323152785

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Group Theory by Eugene Wigner Pdf

Group Theory: And Its Application To The Quantum Mechanics Of Atomic Spectra aims to describe the application of group theoretical methods to problems of quantum mechanics with specific reference to atomic spectra. Chapters 1 to 3 discuss the elements of linear vector theory, while Chapters 4 to 6 deal more specifically with the rudiments of quantum mechanics itself. Chapters 7 to 16 discuss the abstract group theory, invariant subgroups, and the general theory of representations. These chapters are mathematical, although much of the material covered should be familiar from an elementary course in quantum theory. Chapters 17 to 23 are specifically concerned with atomic spectra, as is Chapter 25. The remaining chapters discuss topics such as the recoupling (Racah) coefficients, the time inversion operation, and the classical interpretations of the coefficients. The text is recommended for physicists and mathematicians who are interested in the application of group theory to quantum mechanics. Those who are only interested in mathematics can choose to focus on the parts more devoted to that particular area of the subject.